N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide

C26H21N5O3 — CID 52934129

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N5O3/c1-16-29-30-26-20(14-24(32)27-18-11-12-22-23(13-18)34-15-33-22)28-25(17-7-3-2-4-8-17)19-9-5-6-10-21(19)31(16)26/h2-13,20H,14-15H2,1H3,(H,27,32)
InChIKeyLWLWSFMTNZIKCP-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.23
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide (PubChem CID 52934129) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide
PubChem CID52934129
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N5O3/c1-16-29-30-26-20(14-24(32)27-18-11-12-22-23(13-18)34-15-33-22)28-25(17-7-3-2-4-8-17)19-9-5-6-10-21(19)31(16)26/h2-13,20H,14-15H2,1H3,(H,27,32)
InChIKeyLWLWSFMTNZIKCP-UHFFFAOYSA-N
XLogP4.23
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 170210442
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27270438
2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 43841243
N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852129
1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea
CID 52935909
N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95996099
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999711
N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53008467
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080104

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide (CID 52934129) is N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide?
The InChIKey is LWLWSFMTNZIKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-16-29-30-26-20(14-24(32)27-18-11-12-22-23(13-18)34-15-33-22)28-25(17-7-3-2-4-8-17)19-9-5-6-10-21(19)31(16)26/h2-13,20H,14-15H2,1H3,(H,27,32).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide has a molecular weight of 451.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide is sourced from PubChem (CID 52934129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).